(5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C12H8ClF3N2O2 — CID 171356943

IUPAC(5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1cc(O)c(C(=O)c2cc(C(F)(F)F)[nH]n2)cc1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-5-2-9(19)6(3-7(5)13)11(20)8-4-10(18-17-8)12(14,15)16/h2-4,19H,1H3,(H,17,18)
InChIKeyBUQQXIBXRPFJOU-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.33
Rot. Bonds2

About (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

(5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 171356943) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID171356943
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name(5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1cc(O)c(C(=O)c2cc(C(F)(F)F)[nH]n2)cc1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-5-2-9(19)6(3-7(5)13)11(20)8-4-10(18-17-8)12(14,15)16/h2-4,19H,1H3,(H,17,18)
InChIKeyBUQQXIBXRPFJOU-UHFFFAOYSA-N
XLogP3.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 171356943) is (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is Cc1cc(O)c(C(=O)c2cc(C(F)(F)F)[nH]n2)cc1Cl.
What is the InChIKey of (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is BUQQXIBXRPFJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-5-2-9(19)6(3-7(5)13)11(20)8-4-10(18-17-8)12(14,15)16/h2-4,19H,1H3,(H,17,18).
What are the key properties of (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
(5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 304.66 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxy-4-methylphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 171356943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).